8SVN
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![BU of 8svn by Molmil](/molmil-images/mine/8svn) | Crystal structure of the apo form of pregnane X receptor ligand binding domain | Descriptor: | Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | Deposit date: | 2023-05-17 | Release date: | 2024-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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8SVT
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![BU of 8svt by Molmil](/molmil-images/mine/8svt) | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-331 | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1, ... | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | Deposit date: | 2023-05-17 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR. Nat Commun, 15, 2024
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5DBV
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![BU of 5dbv by Molmil](/molmil-images/mine/5dbv) | Structure of a C269A mutant of propionaldehyde dehydrogenase from the Clostridium phytofermentans fucose utilisation bacterial microcompartment | Descriptor: | ACETATE ION, Aldehyde Dehydrogenase, COENZYME A, ... | Authors: | Tuck, L.R, Altenbach, K, Ang, T.F, Crawshaw, A.D, Campopiano, D.J, Clarke, D.J, Marles-Wright, J. | Deposit date: | 2015-08-22 | Release date: | 2016-03-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Insight into Coenzyme A cofactor binding and the mechanism of acyl-transfer in an acylating aldehyde dehydrogenase from Clostridium phytofermentans. Sci Rep, 6, 2016
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5D5S
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![BU of 5d5s by Molmil](/molmil-images/mine/5d5s) | Crystal structure of methionine gamma-lyase from Citrobacter freundii, S339A mutant | Descriptor: | DI(HYDROXYETHYL)ETHER, Methionine gamma-lyase, PYRIDOXAL-5'-PHOSPHATE, ... | Authors: | Revtovich, S.V, Nikulin, A.D, Anufrieva, N.V, Morozova, E.A, Demidkina, T.V. | Deposit date: | 2015-08-11 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The crystal structure of methionine gamma-lyase from Citrobacter freundii, S339A mutant To Be Published
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3IDS
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![BU of 3ids by Molmil](/molmil-images/mine/3ids) | Structure of Glycosomal Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma cruzi in complex with the irreversible iodoacetamide inhibitor | Descriptor: | ACETAMIDE, GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, ... | Authors: | Balliano, T.L, Guido, R.V.C, Andricopulo, A.D, Oliva, G. | Deposit date: | 2009-07-21 | Release date: | 2009-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of Glycosomal Glyceraldehyde-3-Phosphate Dehydrogenase from Trypanosoma cruzi in complex with the irreversible iodoacetamide inhibitor To be Published
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1R4P
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![BU of 1r4p by Molmil](/molmil-images/mine/1r4p) | Shiga toxin type 2 | Descriptor: | 1,2-ETHANEDIOL, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, FORMIC ACID, ... | Authors: | Fraser, M.E, Fujinaga, M, Cherney, M.M, Melton-Celsa, A.R, Twiddy, E.M, O'Brien, A.D, James, M.N.G. | Deposit date: | 2003-10-07 | Release date: | 2004-05-11 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structure of Shiga Toxin Type 2 (Stx2) from Escherichia coli O157:H7. J.Biol.Chem., 279, 2004
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1P44
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![BU of 1p44 by Molmil](/molmil-images/mine/1p44) | Targeting tuberculosis and malaria through inhibition of enoyl reductase: compound activity and structural data | Descriptor: | 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Kuo, M.R, Morbidoni, H.R, Alland, D, Sneddon, S.F, Gourlie, B.B, Staveski, M.M, Leonard, M, Gregory, J.S, Janjigian, A.D, Yee, C, Musser, J.M, Kreiswirth, B, Iwamoto, H, Perozzo, R, Jacobs Jr, W.R, Sacchettini, J.C, Fidock, D.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2003-04-21 | Release date: | 2003-09-16 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data. J.Biol.Chem., 278, 2003
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5E8B
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![BU of 5e8b by Molmil](/molmil-images/mine/5e8b) | |
1RU9
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![BU of 1ru9 by Molmil](/molmil-images/mine/1ru9) | Crystal Structure (A) of u.v.-irradiated cationic cyclization antibody 4C6 Fab at pH 4.6 with a data set collected in-house. | Descriptor: | ACETATE ION, BENZOIC ACID, GLYCEROL, ... | Authors: | Zhu, X, Wentworth Jr, P, Wentworth, A.D, Eschenmoser, A, Lerner, R.A, Wilson, I.A. | Deposit date: | 2003-12-11 | Release date: | 2004-03-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Probing the antibody-catalyzed water-oxidation pathway at atomic resolution. Proc.Natl.Acad.Sci.USA, 110, 2004
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1RUK
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![BU of 1ruk by Molmil](/molmil-images/mine/1ruk) | Crystal structure (C) of native cationic cyclization antibody 4C6 fab at pH 4.6 with a data set collected at SSRL beamline 9-1 | Descriptor: | ACETATE ION, BENZOIC ACID, GLYCEROL, ... | Authors: | Zhu, X, Wentworth Jr, P, Wentworth, A.D, Eschenmoser, A, Lerner, R.A, Wilson, I.A. | Deposit date: | 2003-12-11 | Release date: | 2004-03-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Probing the antibody-catalyzed water-oxidation pathway at atomic resolution. Proc.Natl.Acad.Sci.USA, 110, 2004
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5DRU
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![BU of 5dru by Molmil](/molmil-images/mine/5dru) | Structure of His387Ala mutant of the propionaldehyde dehydrogenase from the Clostridium phytofermentans fucose utilisation bacterial microcompartment | Descriptor: | Aldehyde Dehydrogenase, SULFATE ION | Authors: | Tuck, L.R, Altenbach, K, Fu, A.T, Crawshaw, A.D, Campopiano, D.J, Clarke, D.J, Marles-Wright, J. | Deposit date: | 2015-09-16 | Release date: | 2016-03-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.083 Å) | Cite: | Insight into Coenzyme A cofactor binding and the mechanism of acyl-transfer in an acylating aldehyde dehydrogenase from Clostridium phytofermentans. Sci Rep, 6, 2016
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8P9M
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![BU of 8p9m by Molmil](/molmil-images/mine/8p9m) | Hexameric Hfq from Chromobacterium haemolyticum | Descriptor: | GLYCEROL, RNA-binding protein Hfq | Authors: | Nikulin, A.D, Lekontseva, N.V. | Deposit date: | 2023-06-06 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Structure of the Hfq Protein from Chromobacterium haemolyticum Revealed a New Variant of Regulation of RNA Binding with the Protein Crystallography Reports, 68, 2023
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5DWK
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![BU of 5dwk by Molmil](/molmil-images/mine/5dwk) | Diacylglycerol Kinase solved by multi crystal multi orientation native SAD | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, ACETATE ION, ... | Authors: | Weinert, T, Olieric, V, Finke, A.D, Li, D, Caffrey, M, Wang, M. | Deposit date: | 2015-09-22 | Release date: | 2016-03-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Data-collection strategy for challenging native SAD phasing. Acta Crystallogr D Struct Biol, 72, 2016
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5DYH
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![BU of 5dyh by Molmil](/molmil-images/mine/5dyh) | Ti(IV) bound human serum transferrin | Descriptor: | CARBONATE ION, CITRIC ACID, Serotransferrin, ... | Authors: | Saxena, M, Sharma, S, Noinaj, N, Parks, T.B, Tinoco, A.D. | Deposit date: | 2015-09-24 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.682 Å) | Cite: | Unusual Synergism of Transferrin and Citrate in the Regulation of Ti(IV) Speciation, Transport, and Toxicity. J.Am.Chem.Soc., 138, 2016
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1S9R
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![BU of 1s9r by Molmil](/molmil-images/mine/1s9r) | CRYSTAL STRUCTURE OF ARGININE DEIMINASE COVALENTLY LINKED WITH A REACTION INTERMEDIATE | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ARGININE, Arginine deiminase, ... | Authors: | Das, K, Buttler, G.H, Kwiatkowski, V, Clark Jr, A.D, Yadav, P, Arnold, E. | Deposit date: | 2004-02-05 | Release date: | 2004-04-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structures of Arginine Deiminase with Covalent Reaction
Intermediates: Implications for Catalytic Mechanism Structure, 12, 2004
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5E8P
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![BU of 5e8p by Molmil](/molmil-images/mine/5e8p) | The structure of the TEIPP associated altered peptide ligand Trh4-p5NLE in complex with H-2D(b) | Descriptor: | Beta-2-microglobulin, Ceramide synthase 5, H-2 class I histocompatibility antigen, ... | Authors: | Hafstrand, I, Doorduijn, E, Duru, A.D, Buratto, J, Oliveira, C.C, Sandalova, T, van Hall, T, Achour, A. | Deposit date: | 2015-10-14 | Release date: | 2016-02-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The MHC Class I Cancer-Associated Neoepitope Trh4 Linked with Impaired Peptide Processing Induces a Unique Noncanonical TCR Conformer. J Immunol., 196, 2016
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8QBP
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![BU of 8qbp by Molmil](/molmil-images/mine/8qbp) | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation. | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | Deposit date: | 2023-08-25 | Release date: | 2023-12-13 | Last modified: | 2024-01-03 | Method: | SOLUTION NMR | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability. J.Am.Chem.Soc., 145, 2023
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3IEX
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![BU of 3iex by Molmil](/molmil-images/mine/3iex) | Schistosoma Purine nucleoside phosphorylase in complex with guanosine | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GUANOSINE, ... | Authors: | Castilho, M.S, Pereira, H.M, Oliva, G, Andricopulo, A.D. | Deposit date: | 2009-07-23 | Release date: | 2010-03-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for selective inhibition of purine nucleoside phosphorylase from Schistosoma mansoni: kinetic and structural studies Bioorg.Med.Chem., 18, 2010
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1N5Y
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![BU of 1n5y by Molmil](/molmil-images/mine/1n5y) | HIV-1 Reverse Transcriptase Crosslinked to Post-Translocation AZTMP-Terminated DNA (Complex P) | Descriptor: | 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3', 5'-D(*AP*TP*GP*C*TP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | Authors: | Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, P, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E. | Deposit date: | 2002-11-07 | Release date: | 2003-01-28 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of HIV-1 Reverse Transcriptase with Pre-Translocation and Post-Translocation AZTMP-Terminated DNA Embo J., 21, 2002
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1UJZ
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![BU of 1ujz by Molmil](/molmil-images/mine/1ujz) | Crystal structure of the E7_C/Im7_C complex; a computationally designed interface between the colicin E7 DNase and the Im7 Immunity protein | Descriptor: | Designed Colicin E7 DNase, Designed Colicin E7 immunity protein | Authors: | Kortemme, T, Joachimiak, L.A, Bullock, A.N, Schuler, A.D, Stoddard, B.L, Baker, D. | Deposit date: | 2003-08-13 | Release date: | 2004-04-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Computational redesign of protein-protein interaction specificity NAT.STRUCT.MOL.BIOL., 11, 2004
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1N6Q
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![BU of 1n6q by Molmil](/molmil-images/mine/1n6q) | HIV-1 Reverse Transcriptase Crosslinked to pre-translocation AZTMP-terminated DNA (complex N) | Descriptor: | 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*AP*(ATM))-3', 5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ... | Authors: | Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, I, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E. | Deposit date: | 2002-11-11 | Release date: | 2003-01-14 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of HIV-1 Reverse Transcriptase with Pre- and Post-translocation AZTMP-terminated DNA Embo J., 21, 2002
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3K10
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![BU of 3k10 by Molmil](/molmil-images/mine/3k10) | |
8QSO
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![BU of 8qso by Molmil](/molmil-images/mine/8qso) | Crystal structure of human Mcl-1 in complex with compound 1 | Descriptor: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | Deposit date: | 2023-10-10 | Release date: | 2024-02-14 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.106 Å) | Cite: | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen. J.Med.Chem., 67, 2024
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5VX3
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![BU of 5vx3 by Molmil](/molmil-images/mine/5vx3) | Bcl-xL in complex with Bim-h3Pc-RT | Descriptor: | 1,2-ETHANEDIOL, Bcl-2-like protein 1, Bcl-2-like protein 11 | Authors: | Cowan, A.D, Brouwer, J.M, Colman, P.M, Czabotar, P.E. | Deposit date: | 2017-05-23 | Release date: | 2017-11-15 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (1.945 Å) | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design. Mol. Cell, 68, 2017
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1RUL
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![BU of 1rul by Molmil](/molmil-images/mine/1rul) | Crystal Structure (D) of u.v.-irradiated cationic cyclization antibody 4C6 Fab at pH 5.6 with a data set collected at SSRL beamline 11-1. | Descriptor: | ACETATE ION, BENZOIC ACID, GLYCEROL, ... | Authors: | Zhu, X, Wentworth Jr, P, Wentworth, A.D, Eschenmoser, A, Lerner, R.A, Wilson, I.A. | Deposit date: | 2003-12-11 | Release date: | 2004-03-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Probing the antibody-catalyzed water-oxidation pathway at atomic resolution. Proc.Natl.Acad.Sci.USA, 110, 2004
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